1206.5668 (Xiaoli Wang et al.)

Diamondoid Structure of Polymeric Nitrogen at High Pressures    [PDF]

Xiaoli Wang, Yanchao Wang, Maosheng Miao, Xin Zhong, Jian Lv, Jianfu Li, Li Chen, Chris J. Pickard, Yanming Ma

High-pressure polymeric structures of nitrogen have attracted great attention owing to their potential application as high-energy-density materials. We report the density functional structural prediction of the unexpected stabilization of a diamondoid (or N10-cage) structure of polymeric nitrogen at high pressures. The structure adopts a highly symmetric body-centered cubic form with lattice sites occupied by N10 tetracyclic cages, each of which consists of 10 atoms and is covalently bonded with its six next-nearest N10 cages. The prediction of this diamondoid structure rules out the earlier proposed helical tunnel phase and demonstrates the high-order nature of polymeric nitrogen at extreme high pressures. Diamondoid nitrogen is a wide-gap insulator and energetically more favorable than the experimental cubic gauche and previously predicted layered Pba2 phases above 263 GPa, a pressure which is accessible to high pressure experiment.

View original: http://arxiv.org/abs/1206.5668